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Compound Detail

CHEMBL72365

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O=C1Nc2ccc(I)cc2/C1=C/c1cc(Br)c(O)c(Br)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL72365
Phase Preclinical
Structure Type MOL
InChI Key LMXYVLFTZRPNRV-KMKOMSMNSA-N
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

521.0
MW (Da)
5.01
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.41
QED
2
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H8Br2INO2
MW 520.95
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.50

Activity Summary

IC50 4 meas. best 8.05
Kd 3 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAF proto-oncogene serine/threonine-protein kinase
CHEMBL1906
 IC50 8.05 8.05 9.0 1
Microtubule-associated proteins 1A/1B light chain 3B
CHEMBL4879514
 Kd 7.0 6.665 100.0 2
Huntingtin
CHEMBL5514
 Kd 7.0 7.0 100.0 1
Serine/threonine-protein kinase PLK4
CHEMBL3788
 IC50 6.64 6.64 230.0 1
Kinesin-like protein KIF15
CHEMBL3632454
 IC50 5.6 5.6 2500.0 1
Serine/threonine-protein kinase PLK1
CHEMBL3024
 IC50 5.34 5.34 4600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAF proto-oncogene serine/threonine-protein kinase IC50 = 9.0 nM 8.05 Inhibition of cRAF1 (unknown origin) 27543880
Huntingtin Kd = 100.0 nM 7.0 Binding affinity to mutant HTT (unknown origin) mediated HD exon 1-72Q aggregati... 36490325
Microtubule-associated proteins 1A/1B light chain 3B Kd = 100.0 nM 7.0 Binding affinity to LC3B (unknown origin) assessed as dissociation constant 36490325
Serine/threonine-protein kinase PLK4 IC50 = 230.0 nM 6.64 Inhibition of N-terminal GST-tagged human PLK4 (1 to 391 amino acids) expressed ... 23829549
Microtubule-associated proteins 1A/1B light chain 3B Kd = 467.7 nM 6.33 Binding affinity to His8-tagged human LC3B expressed in Escherichia coli BL21 (D... 38564826
Kinesin-like protein KIF15 IC50 = 2500.0 nM 5.6 Inhibition of recombinant His6-tagged Kif15 ATPase activity (N420 residues) (unk... 30528696
Serine/threonine-protein kinase PLK1 IC50 = 4600.0 nM 5.34 Inhibition of PLK1 (unknown origin) by FRET-based homogeneous assay 23829549

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5724696 U2OS 8
- 10.6019/CHEMBL5303304 HEK-293T 6
- 10.6019/CHEMBL5058564 HEK-293T 4
30528696 10.1016/j.bmcl.2018.12.008 Kinesin-like protein KIF15 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
- 10.6019/CHEMBL5058564 U2OS 2
- 10.6019/CHEMBL5058564 Fibroblast 2
- 10.6019/CHEMBL5303304 U2OS 2
36490325 10.1021/acs.jmedchem.2c00799 Huntingtin 2
- 10.6019/CHEMBL5060014 Peregrin 1
- 10.6019/CHEMBL5060014 Transcription intermediary factor 1-alpha 1
- 10.6019/CHEMBL5060014 Mitogen-activated protein kinase 1 1
- 10.6019/CHEMBL5060014 Glycogen synthase kinase-3 beta 1
- 10.6019/CHEMBL5060014 Fibroblast growth factor receptor 3 1
- 10.6019/CHEMBL5060014 Casein kinase I isoform delta 1
- 10.6019/CHEMBL5060014 Cyclin-dependent kinase 2 1
23829549 10.1021/jm400380m Serine/threonine-protein kinase PLK1 1
- 10.6019/CHEMBL5060014 Bromodomain-containing protein 4 1
- 10.6019/CHEMBL5060014 Aurora kinase A 1
- 10.6019/CHEMBL5060014 Tyrosine-protein kinase ABL1 1

Data from ChEMBL 36 via Core Engine